Journal of Physical Chemistry Letters

(The TQCC of Journal of Physical Chemistry Letters is 12. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2020-07-01 to 2024-07-01.)
Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation415
The Bending Mode of Water: A Powerful Probe for Hydrogen Bond Structure of Aqueous Systems209
Strong Electric Field Observed at the Interface of Aqueous Microdroplets182
Unraveling the Near-Unity Narrow-Band Green Emission in Zero-Dimensional Mn2+-Based Metal Halides: A Case Study of (C10H16N)2Zn1–xMn<153
Experimental Realization of Diffusion with Stochastic Resetting145
Efficient Energy Transfer in Te4+-Doped Cs2ZrCl6 Vacancy-Ordered Perovskites and Ultrahigh Moisture Stability via A-Site Rb-Alloying Strategy144
Critical Assessment of the Use of Excess Lead Iodide in Lead Halide Perovskite Solar Cells131
Terahertz Wave Accelerates DNA Unwinding: A Molecular Dynamics Simulation Study129
Tuning Transition Electric and Magnetic Dipole Moments: [7]Helicenes Showing Intense Circularly Polarized Luminescence123
Theoretical Understanding of Structure–Property Relationships in Luminescence of Carbon Dots122
Understanding the Stability of MAPbBr3 versus MAPbI3: Suppression of Methylammonium Migration and Reduction of Halide Migration112
Discovery of COVID-19 Inhibitors Targeting the SARS-CoV-2 Nsp13 Helicase111
Highly Luminescent Zero-Dimensional Organic Copper Halides for X-ray Scintillation111
The Bethe–Salpeter Equation Formalism: From Physics to Chemistry106
Surface Functionalization of 2D MXenes: Trends in Distribution, Composition, and Electronic Properties106
Broadband Ultraviolet Self-Powered Photodetector Constructed on Exfoliated β-Ga2O3/CuI Core–Shell Microwire Heterojunction with Superior Reliability103
Elucidating Stress–Strain Relations of ZrB12 from First-Principles Studies103
Self-Trapped Exciton Emission in a Zero-Dimensional (TMA)2SbCl5·DMF Single Crystal and Molecular Dynamics Simulation of Structural Stability101
Orbital Optimized Density Functional Theory for Electronic Excited States100
On-the-Fly Active Learning of Interatomic Potentials for Large-Scale Atomistic Simulations100
Spontaneous Enhanced Visible-Light-Driven Photocatalytic Water Splitting on Novel Type-II GaSe/CN and Ga2SSe/CN vdW Heterostructures98
Ultra-Narrow-Band NIR Photomultiplication Organic Photodetectors Based on Charge Injection Narrowing96
The Ground State Electronic Energy of Benzene95
Halide Perovskite Nanocrystal Photocatalysts for CO2 Reduction: Successes and Challenges95
Atom-Pair Catalysts Supported by N-Doped Graphene for the Nitrogen Reduction Reaction: d-Band Center-Based Descriptor92
Ultrafast Dynamics of Self-Trapped Excitons in Lead-Free Perovskite Nanocrystals92
High-Performance Deep Ultraviolet Photodetector Based on a One-Dimensional Lead-Free Halide Perovskite CsCu2I3 Film with High Stability90
In Situ Irradiated X-ray Photoelectron Spectroscopy Investigation on Electron Transfer Mechanism in S-Scheme Photocatalyst90
Ultrafast Excited-State Localization in Cs2AgBiBr6 Double Perovskite89
Ultrafast Speed, Dark Current Suppression, and Self-Powered Enhancement in TiO2-Based Ultraviolet Photodetectors by Organic Layers and Ag Nanowires Regulation88
The Origin of the Constant Phase Element88
Strain and Charge Doping Fingerprints of the Strong Interaction between Monolayer MoS2 and Gold88
What Happens When Halide Perovskites Meet with Water?87
Machine-Learning-Accelerated Catalytic Activity Predictions of Transition Metal Phthalocyanine Dual-Metal-Site Catalysts for CO2 Reduction86
Modulation of Thermally Stable Photoluminescence in Cr3+-Based Near-Infrared Phosphors86
Excitation-Dependent Triplet–Singlet Intensity from Organic Host–Guest Materials: Tunable Color, White-Light Emission, and Room-Temperature Phosphorescence84
Beryllene: A Promising Anode Material for Na- and K-Ion Batteries with Ultrafast Charge/Discharge and High Specific Capacity82
Screening of Therapeutic Agents for COVID-19 Using Machine Learning and Ensemble Docking Studies80
Beyond Impedance Spectroscopy of Perovskite Solar Cells: Insights from the Spectral Correlation of the Electrooptical Frequency Techniques79
Grain Size Influences Activation Energy and Migration Pathways in MAPbBr3 Perovskite Solar Cells79
Highly Luminescent and Stable CsPbI3 Perovskite Nanocrystals with Sodium Dodecyl Sulfate Ligand Passivation for Red-Light-Emitting Diodes78
Electro-Reforming Polyethylene Terephthalate Plastic to Co-Produce Valued Chemicals and Green Hydrogen78
The Origin of Mo2C Films for Surface-Enhanced Raman Scattering Analysis: Electromagnetic or Chemical Enhancement?77
Kobophenol A Inhibits Binding of Host ACE2 Receptor with Spike RBD Domain of SARS-CoV-2, a Lead Compound for Blocking COVID-1977
Screening a Suitable Mo Form Supported on Graphdiyne for Effectively Electrocatalytic N2 Reduction Reaction: From Atomic Catalyst to Cluster Catalyst76
Effect of Perovskite Thickness on Electroluminescence and Solar Cell Conversion Efficiency76
Realizing Tunable White Light Emission in Lead-Free Indium(III) Bromine Hybrid Single Crystals through Antimony(III) Cation Doping76
Organic Room-Temperature Phosphorescent Materials: From Static to Dynamic74
Theoretical Exploration of Electrochemical Nitrate Reduction Reaction Activities on Transition-Metal-Doped h-BP73
Efficient and Stable Perovskite Solar Cells Enabled by Dicarboxylic Acid-Supported Perovskite Crystallization72
Bandgap Engineering of Lead-Free Double Perovskite Cs2AgInCl6 Nanocrystals via Cu2+-Doping72
Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials71
Dynamics of Photogenerated Charge Carriers in Inorganic/Organic S-Scheme Heterojunctions71
Mechanisms of SARS-CoV-2 Evolution Revealing Vaccine-Resistant Mutations in Europe and America71
Perovskite-Type 2D Materials for High-Performance Photodetectors70
Nuclear Quantum Effects Largely Influence Molecular Dissociation and Proton Transfer in Liquid Water under an Electric Field70
A Symmetry-Breaking Phase in Two-Dimensional FeTe2 with Ferromagnetism above Room Temperature70
Regulating Electronic Spin Moments of Single-Atom Catalyst Sites via Single-Atom Promoter Tuning on S-Vacancy MoS2 for Efficient Nitrogen Fixation69
Polaritonic Chemistry: Collective Strong Coupling Implies Strong Local Modification of Chemical Properties69
High-Throughput Computational Screening of Two-Dimensional Semiconductors69
Zero-Dimensional Lead-Free FA3Bi2I9 Single Crystals for High-Performance X-ray Detection68
Co-Doped Ni3N Nanosheets with Electron Redistribution as Bifunctional Electrocatalysts for Efficient Water Splitting68
Dynamic Nuclear Polarization Enhancement of 200 at 21.15 T Enabled by 65 kHz Magic Angle Spinning67
Negative Capacitance and Inverted Hysteresis: Matching Features in Perovskite Solar Cells67
Water-Stable Zero-Dimensional (C4H9)4NCuCl2 Single Crystal with Highly Efficient Broadband Green Emission66
Lead-Free Small-Bandgap Cs2CuSbCl6 Double Perovskite Nanocrystals65
Anomalous Octahedron Distortion of Bi-Alloyed Cs2AgInCl6 Crystal via XRD, Raman, Huang–Rhys Factor, and Photoluminescence64
Two Origins of Broadband Emission in Multilayered 2D Lead Iodide Perovskites63
Are Radicals Formed During Anion-Exchange Membrane Fuel Cell Operation?63
Computational Screening of High Activity and Selectivity TM/g-C3N4 Single-Atom Catalysts for Electrocatalytic Reduction of Nitrates to Ammonia63
One-Step Green Solvothermal Synthesis of Full-Color Carbon Quantum Dots Based on a Doping Strategy63
Origins of Visible and Near-Infrared Emissions in [Au25(SR)18] Nanoclusters63
Confined Water’s Dielectric Constant Reduction Is Due to the Surrounding Low Dielectric Media and Not to Interfacial Molecular Ordering62
Quantum Effects in Chemical Reactions under Polaritonic Vibrational Strong Coupling62
Decoding Asymptomatic COVID-19 Infection and Transmission62
Structure of Furin Protease Binding to SARS-CoV-2 Spike Glycoprotein and Implications for Potential Targets and Virulence62
Toward Quantitative Prediction of Fluorescence Quantum Efficiency by Combining Direct Vibrational Conversion and Surface Crossing: BODIPYs as an Example62
Structure of the SARS-CoV-2 Nsp1/5′-Untranslated Region Complex and Implications for Potential Therapeutic Targets, a Vaccine, and Virulence62
Mechanochemistry as a Green Route: Synthesis, Thermal Stability, and Postsynthetic Reversible Phase Transformation of Highly-Luminescent Cesium Copper Halides62
Omicron BA.2 (B.1.1.529.2): High Potential for Becoming the Next Dominant Variant61
Ultrastrong Red Circularly Polarized Luminescence Promoted from Chiral Transfer and Intermolecular Förster Resonance Energy Transfer in Ternary Chiral Emissive Nematic Liquid Crystals61
Energy-Funneling Process in Quasi-2D Perovskite Light-Emitting Diodes61
Unveiling Potential Dependence in NO Electroreduction to Ammonia61
Organics-Coated Nanoclays Further Promote Hydrate Formation Kinetics61
Two-Dimensional Boron Phosphide/MoGe2N4 van der Waals Heterostructure: A Promising Tunable Optoelectronic Material61
Machine Learning Force Fields: Recent Advances and Remaining Challenges61
Interfacial Electronic Properties and Tunable Contact Types in Graphene/Janus MoGeSiN4 Heterostructures60
Improving Enzyme Catalytic Efficiency by Co-operative Vibrational Strong Coupling of Water60
In Situ Growth of 3D/2D (CsPbBr3/CsPb2Br5) Perovskite Heterojunctions toward Optoelectronic Devices60
Understanding the Principles and Applications of Dual Z-Scheme Heterojunctions: How Far Can We Go?60
Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks60
Reversible Luminescent Vapochromism of a Zero-Dimensional Sb3+-Doped Organic–Inorganic Hybrid59
Slow Passivation and Inverted Hysteresis for Hybrid Tin Perovskite Solar Cells Attaining 13.5% via Sequential Deposition59
Revealing the Hidden Sensitivity of Intrinsically Disordered Proteins to their Chemical Environment59
Defect-Related Broadband Emission in Two-Dimensional Lead Bromide Perovskite Microsheets58
Origin of Luminescence in Sb3+- and Bi3+-Doped Cs2SnCl6 Perovskites: Excited State Relaxation and Spin–Orbit Coupling58
Dark Self-Healing-Mediated Negative Photoconductivity of a Lead-Free Cs3Bi2Cl9 Perovskite Single Crystal58
Electrically Conductive Coordination Polymers for Electronic and Optoelectronic Device Applications58
Role of Ions on the Surface-Bound Water Structure at the Silica/Water Interface: Identifying the Spectral Signature of Stability57
Band-Edge Orbital Engineering of Perovskite Semiconductors for Optoelectronic Applications56
Optimization of High-Entropy Alloy Catalyst for Ammonia Decomposition and Ammonia Synthesis56
Surface Plasmon–Photon Coupling in Lanthanide-Doped Nanoparticles56
Driving Forces and Routes for Aggregation-Induced Emission-Based Highly Luminescent Metal Nanocluster Assembly56
Aptamer Conjugated Gold Nanostar-Based Distance-Dependent Nanoparticle Surface Energy Transfer Spectroscopy for Ultrasensitive Detection and Inactivation of Corona Virus56
Generic Structural Relaxation in Supercooled Liquids55
Life on the Urbach Edge55
Continuously Graded Quantum Dots: Synthesis, Applications in Quantum Dot Light-Emitting Diodes, and Perspectives55
Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting55
ML-DTI: Mutual Learning Mechanism for Interpretable Drug–Target Interaction Prediction55
Machine Learning: A New Paradigm in Computational Electrocatalysis55
Indentation Strengths of Zirconium Diboride: Intrinsic versus Extrinsic Mechanisms54
Cobalt Catalysts Enable Selective Hydrogenation of CO2 toward Diverse Products: Recent Progress and Perspective54
Machine Learning Roadmap for Perovskite Photovoltaics54
Mn2+–Mn2+ Magnetic Coupling Effect on Photoluminescence Revealed by Photomagnetism in CsMnCl354
Dual Role of Quantum Dots as Color Conversion Layer and Suppression of Input Light for Full-Color Micro-LED Displays54
Quantum Dot Photocatalysts for Organic Transformations54
Advances and New Challenges to Bimolecular Reaction Dynamics Theory54
Tuning the Excitonic Properties of the 2D (PEA)2(MA)n−1PbnI3n+1 Perovskite Family via Quantum Confinement53
Highly Efficient Near-Infrared Thermally Activated Delayed Fluorescence Molecules via Acceptor Tuning: Theoretical Molecular Design and Experimental Verification53
Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery53
Halide Perovskites for Memristive Data Storage and Artificial Synapses52
Bandgap Engineering and Oxygen Vacancy Defect Electroactivity Inhibition in Highly Crystalline N-Alloyed Ga2O3 Films through Plasma-Enhanced Technology52
Binding Interactions between Receptor-Binding Domain of Spike Protein and Human Angiotensin Converting Enzyme-2 in Omicron Variant52
Efficient and Stable MAPbI3-Based Perovskite Solar Cells Using Polyvinylcarbazole Passivation52
Two-Dimensional Biphenylene: A Graphene Allotrope with Superior Activity toward Electrochemical Oxygen Reduction Reaction52
Efficient Computation of Free Energy Contributions for Association Reactions of Large Molecules52
Excited-State Symmetry-Breaking Charge Separation Dynamics in Multibranched Perylene Diimide Molecules51
Are Heptazine-Based Organic Light-Emitting Diode Chromophores Thermally Activated Delayed Fluorescence or Inverted Singlet–Triplet Systems?51
Polarized Fock States and the Dynamical Casimir Effect in Molecular Cavity Quantum Electrodynamics51
Molecular Nanomagnets as Qubits with Embedded Quantum-Error Correction51
Photoprotecting Uracil by Coupling with Lossy Nanocavities51
1D α-Fe2O3/ZnO Junction Arrays Modified by Bi as Photocathode: High Efficiency in Photoelectrochemical Reduction of CO2 to HCOOH51
Which Multi-Heme Protein Complex Transfers Electrons More Efficiently? Comparing MtrCAB from Shewanella with OmcS from Geobacter51
Correction to “Accurate and Numerically Efficient r2SCAN Meta-Generalized Gradient Approximation”50
Advancing Physical Chemistry with Machine Learning50
Progress and Perspective on Carbon-Based Nanozymes for Peroxidase-like Applications50
q-AQUA: A Many-Body CCSD(T) Water Potential, Including Four-Body Interactions, Demonstrates the Quantum Nature of Water from Clusters to the Liquid Phase50
Achieving Purely Organic Room-Temperature Phosphorescence Mediated by a Host–Guest Charge Transfer State50
Liquid–Liquid Phase Separation of Tau Protein Is Encoded at the Monomeric Level50
Unraveling the Mechanism for Tuning the Fluorescence of Fluorescein Derivatives: The Role of the Conical Intersection and nπ* State50
Halide Perovskites for Resistive Switching Memory50
Equation-of-Motion Coupled-Cluster Theory to Model L-Edge X-ray Absorption and Photoelectron Spectra49
Low-Power Memristor Based on Two-Dimensional Materials49
BaZrS3 Chalcogenide Perovskite Thin Films by H2S Sulfurization of Oxide Precursors49
In Situ Fabrication of Cs3Cu2I5: Tl Nanocrystal Films for High-Resolution and Ultrastable X-ray Imaging49
Artificial Photosynthesis over Metal Halide Perovskites: Achievements, Challenges, and Prospects48
Toward Rational Design of Single-Atom Catalysts48
Metal Halide Perovskite-Based Memristors for Emerging Memory Applications48
Unveiling Synergistic Effects of Interstitial Boron in Palladium-Based Nanocatalysts for Ethanol Oxidation Electrocatalysis48
Identifying Metallic Transition-Metal Dichalcogenides for Hydrogen Evolution through Multilevel High-Throughput Calculations and Machine Learning48
Two-Dimensional Gallium Oxide Monolayer for Gas-Sensing Application48
Induction of Co2P Growth on a MXene (Ti3C2Tx)-Modified Self-Supporting Electrode for Efficient Overall Water Splitting47
Chirality-Induced Spin–Orbit Coupling, Spin Transport, and Natural Optical Activity in Hybrid Organic–Inorganic Perovskites47
Highly Selective Electrocatalytic Reduction of CO2 into Methane on Cu–Bi Nanoalloys47
Aggregation-Enhanced Thermally Activated Delayed Fluorescence Efficiency for Two-Coordinate Carbene–Metal–Amide Complexes: A QM/MM Study47
Universal Machine Learning Interatomic Potentials: Surveying Solid Electrolytes47
Two-Dimensional Carbon Allotropes and Nanoribbons based on 2,6-Polyazulene Chains: Stacking Stabilities and Electronic Properties47
The DFT-ReaxFF Hybrid Reactive Dynamics Method with Application to the Reductive Decomposition Reaction of the TFSI and DOL Electrolyte at a Lithium–Metal Anode Surface47
Graphitic Carbon Nitride Sheet Supported Single-Atom Metal-Free Photocatalyst for Oxygen Reduction Reaction: A First-Principles Analysis47
Refining the Negative Differential Resistance Effect in a TiOx-Based Memristor47
Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors46
Recent Progress in Responsive Structural Color46
Role of Ions in Hydrogels with an Ionic Seebeck Coefficient of 52.9 mV K–146
Efficient Charge Transport Enables High Efficiency in Dilute Donor Organic Solar Cells46
The Rise of Neural Networks for Materials and Chemical Dynamics46
Concentric Approximation for Fast and Accurate Numerical Evaluation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials46
Deposition Kinetics and Compositional Control of Vacuum-Processed CH3NH3PbI3 Perovskite45
Investigation on Low-Temperature Thermoelectric Properties of Ag2Se Polycrystal Fabricated by Using Zone-Melting Method45
Machine Learning Assisted Exploration of High Entropy Alloy-Based Catalysts for Selective CO2 Reduction to Methanol45
Electrocatalytic Reduction of NO3 to Ultrapure Ammonia on {200} Facet Dominant Cu Nanodendrites with High Conversion Faradaic Efficiency45
Entropy Reorders Polariton States45
Dual-Silicon-Doped Graphitic Carbon Nitride Sheet: An Efficient Metal-Free Electrocatalyst for Urea Synthesis45
The Limit of Spin Lifetime in Solid-State Electronic Spins45
High-Stable X-ray Imaging from All-Inorganic Perovskite Nanocrystals under a High Dose Radiation45
Accuracy of Molecular Simulation-Based Predictions of koff Values: A Metadynamics Study45
Theoretical Design of Functionalized Gold Nanoparticles as Antiviral Agents against Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)45
Improving the Activity of Electrocatalysts toward the Hydrogen Evolution Reaction, the Oxygen Evolution Reaction, and the Oxygen Reduction Reaction via Modification of Metal and Ligand of Conductive T44
Flexible Cascaded Wire-in-Cavity-in-Bowl Structure for High-Performance and Polydirectional Sensing of Contaminants in Microdroplets44
Breaking the Coupled Cluster Barrier for Machine-Learned Potentials of Large Molecules: The Case of 15-Atom Acetylacetone44
Friction Anisotropy of MoS2: Effect of Tip–Sample Contact Quality44
High-Throughput Screening of Efficient Biatom Catalysts Based on Monolayer Carbon Nitride for the Nitric Oxide Reduction Reaction44
Virtual Coformer Screening by Crystal Structure Predictions: Crucial Role of Crystallinity in Pharmaceutical Cocrystallization44
Role of Cavity Losses on Nonadiabatic Couplings and Dynamics in Polaritonic Chemistry44
Bimetallic Phosphides for Hybrid Supercapacitors44
Investigation of Intramolecular Through-Space Charge-Transfer States in Donor–Acceptor Charge-Transfer Systems44
Coherent Electron Transport across a 3 nm Bioelectronic Junction Made of Multi-Heme Proteins44
Synergistic Catalysis of Binary RuP Nanoclusters on Nitrogen-Functionalized Hollow Mesoporous Carbon in Hydrogen Production from the Hydrolysis of Ammonia Borane43
Suppression and Enhancement of Thermal Chemical Rates in a Cavity43
Large Bulk Piezophotovoltaic Effect of Monolayer 2H-MoS243
Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE243
Controlling Structure and Properties of Vapor-Deposited Glasses of Organic Semiconductors: Recent Advances and Challenges43
Two-Dimensional Metal/Semiconductor Contact in a Janus MoSH/MoSi2N4 van der Waals Heterostructure43
Electroreduction Reaction Mechanism of Carbon Dioxide to C2 Products via Cu/Au Bimetallic Catalysis: A Theoretical Prediction43
Improved Doping and Optoelectronic Properties of Zn-Doped Cspbbr3 Perovskite through Mn Codoping Approach43
Photoluminescence Behavior of Zero-Dimensional Manganese Halide Tetrahedra Embedded in Conjugated Organic Matrices43
Large Organic Cations in Quasi-2D Perovskites for High-Performance Light-Emitting Diodes43
Dynamics of Photoexcited Small Polarons in Transition-Metal Oxides42
Advances in Flexible Memristors with Hybrid Perovskites42
[AuAg26(SR)18S] Nanocluster: Open Shell Structure and High Faradaic Efficiency in Electrochemical Reduction of CO2 to CO42
High Performance Tandem Solar Cells with Inorganic Perovskite and Organic Conjugated Molecules to Realize Complementary Absorption42
Toward a General Understanding of Exciton Self-Trapping in Metal Halide Perovskites42
Computational Insights into the Conformational Accessibility and Binding Strength of SARS-CoV-2 Spike Protein to Human Angiotensin-Converting Enzyme 242
Machine Learning-Assisted Development of Organic Solar Cell Materials: Issues, Analyses, and Outlooks42
Onion-Ring-like Carbon and Nitrogen from ZIF-8 on TiO2/Fe2O3 Nanostructure for Overall Electrochemical Water Splitting42
Zero-Dimensional Lead-Free Halide with Indirect Optical Gap and Enhanced Photoluminescence by Sb Doping42
Oxidative Strong Metal–Support Interactions between Metals and Inert Boron Nitride41
Emission Mechanism of Self-Trapped Excitons in Sb3+-Doped All-Inorganic Metal-Halide Perovskites41
Salt-Dependent Conformational Changes of Intrinsically Disordered Proteins41
Photoinduced Dynamics of Charge Carriers in Metal Halide Perovskites from an Atomistic Perspective41
Colorful Perovskite Solar Cells: Progress, Strategies, and Potentials41
High-Speed Chemical Imaging by Dense-Net Learning of Femtosecond Stimulated Raman Scattering41
Significant Enhancement of Illumination Stability of Nonfullerene Organic Solar Cells via an Aqueous Polyethylenimine Modification41
Density Functional Theory for Molecule–Metal Surface Reactions: When Does the Generalized Gradient Approximation Get It Right, and What to Do If It Does Not41
Highly Sensitive Dual-Mode Optical Thermometry of Er3+/Yb3+ Codoped Lead-Free Double Perovskite Microcrystal41
Unravelling the Structural Organization of Individual α-Synuclein Oligomers Grown in the Presence of Phospholipids41
Pressure-Regulated Dynamic Stereochemical Role of Lone-Pair Electrons in Layered Bi2O2S40
Rapid Detection of Strong Correlation with Machine Learning for Transition-Metal Complex High-Throughput Screening40
Crystal Engineering of a Hydrazone Molecule toward High Elasticity and Bright Luminescence40
Dynamic Asymmetry Exposes 2019-nCoV Prefusion Spike40
Surface Refaceting Mechanism on Cubic Ceria40
Amyloid Aggregation under the Lens of Liquid–Liquid Phase Separation40
Active Sites of Single-Atom Iron Catalyst for Electrochemical Hydrogen Evolution40
Positive Aging Effect of ZnO Nanoparticles Induced by Surface Stabilization40
Edge Influence on Charge Carrier Localization and Lifetime in CH3NH3PbBr3 Perovskite: Ab Initio Quantum Dynamics Simulation40
Predicting the Formability of Hybrid Organic–Inorganic Perovskites via an Interpretable Machine Learning Strategy40
Cu2+-Doped CsPbI3 Nanocrystals with Enhanced Stability for Light-Emitting Diodes40
Organic Resonance Materials: Molecular Design, Photophysical Properties, and Optoelectronic Applications40
Lanthanide-Induced Photoluminescence in Lead-Free Cs2AgBiBr6 Bulk Perovskite: Insights from Optical and Theoretical Investigations39
Femtosecond Transient Absorption Spectra and Dynamics of Carrier Relaxation of Tin Perovskites in the Absence and Presence of Additives39
The Answer Lies in the Energy: How Simple Atomistic Molecular Dynamics Simulations May Hold the Key to Epitope Prediction on the Fully Glycosylated SARS-CoV-2 Spike Protein39
Nanoscale Viscosity of Cytoplasm Is Conserved in Human Cell Lines39
Thinking about the Development of High-Pressure Experimental Chemistry39
Plasmonic Electronic Raman Scattering as Internal Standard for Spatial and Temporal Calibration in Quantitative Surface-Enhanced Raman Spectroscopy39
DFTB/MM Molecular Dynamics Simulations of the FMO Light-Harvesting Complex39
Maneuvering Intrinsic Instability of Metal Nanoclusters for Boosted Solar-Powered Hydrogen Production39
Cavity-Modified Unimolecular Dissociation Reactions via Intramolecular Vibrational Energy Redistribution38
Room-Temperature Phosphorescence and Thermally Activated Delayed Fluorescence in the Pd Complex: Mechanism and Dual Upconversion Channels38
Theory of Mode-Selective Chemistry through Polaritonic Vibrational Strong Coupling38
First-Principles Prediction of Two-Dimensional B3C2P3 and B2C4P2: Structural Stability, Fundamental Properties, and Renewable Energy A38
Quantifying and Understanding Errors in Molecular Geometries38
High-Throughput Screening of Two-Dimensional Planar sp2 Carbon Space Associated with a Labeled Quotient Graph38
Unravelling the Open-Shell Character of Peripentacene on Au(111)38
Why Does Dimethyl Carbonate Dissociate Li Salt Better Than Other Linear Carbonates? Critical Role of Polar Conformers38
Defect-Mediated Slow Carrier Recombination and Broad Photoluminescence in Non-Metal-Doped ZnIn2S4 Nanosheets for Enhanced Photocatalytic Activity38
Nonequilibrium Lattice Dynamics in Monolayer MoS238
Exploiting Machine Learning to Efficiently Predict Multidimensional Optical Spectra in Complex Environments38
Ultra-High-Sensitive Temperature Sensing Based on Er3+ and Yb3+ Co-Doped Lead-Free Double Perovskite Microcrystals38
Thermodynamics of the Interaction between the Spike Protein of Severe Acute Respiratory Syndrome Coronavirus-2 and the Receptor of Human Angiotensin-Converting Enzyme 2. Effects of Possible Ligands38
Inverse Kohn–Sham Density Functional Theory: Progress and Challenges37
Reducing Qubit Requirements while Maintaining Numerical Precision for the Variational Quantum Eigensolver: A Basis-Set-Free Approach37